1-methyl-3-(propan-2-yl)-5-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-pyrazole

• ChemBase ID: 370963
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1Cc2c([nH]c3c2cccc3)CC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H22N4O/c1-12(2)17-10-18(22(3)21-17)19(24)23-9-8-16-14(11-23)13-6-4-5-7-15(13)20-16/h4-7,10,12,20H,8-9,11H2,1-3H3
• InChIKey: OBZZEKJHYDDPQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(propan-2-yl)-5-{1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-pyrazole
• IUPAC Traditional name: 3-isopropyl-1-methyl-5-{1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrazole
• Synonyms: 2-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.514097
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5483415
• LogD (pH = 7.4): 2.548414
• Log P: 2.548415
• Molar Refractivity: 106.5002 cm^3
• Polarizability: 36.775406 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.9
• LOG S: -4.02
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 2